Computational and experimental studies on the CO2 adsorption of layered double hydroxide intercalated by anionic surfactant

Qiuping Liu; Yu Zhao; Zhe Jiang; Yanhong Cui; Jiawei Wang; Ning Ai

doi:10.1016/j.clay.2020.105556

Computational and experimental studies on the CO₂ adsorption of layered double hydroxide intercalated by anionic surfactant

Qiuping Liu, Yu Zhao, Zhe Jiang, Yanhong Cui, Jiawei Wang, Ning Ai^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

29 Downloads (Pure)

Abstract

The Mg[sbnd]Al, Ca[sbnd]Al, Zn[sbnd]Al and Mg[sbnd]Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N₂ physical adsorption and desorption. Adsorption of CO₂ on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO₂ adsorption capacity in the range of 0.35–0.58 mmol/g. Ca[sbnd]Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO₂ adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO₂ adsorption capacity was correlated to the E_LUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher E_LUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO₂ adsorption capacity.

Original language	English
Article number	105556
Journal	Applied Clay Science
Volume	190
Early online date	14 Mar 2020
DOIs	https://doi.org/10.1016/j.clay.2020.105556
Publication status	Published - 1 Jun 2020

Bibliographical note

Funding

The work was supported by the Open Project Program of the State Key Laboratory of Chemical Engineering ( SKL-ChE-11A02 ), Zhejiang Provincial Middle-aged Subject Leaders Project ( pd2013011 ) and Ningbo Bureau of Science and Technology (Grant No. 2012B10042 ). This work was supported by Zhejiang Provincial Natural Science Foundation of China (Grant No. LY16B060014 ) and State Key Laboratory of Chemical Engineering (No. SKL-ChE-08A01 ).

Keywords

Adsorption
Carbon Capture
Layered double Hydroxide
Quantum Chemical Calculation

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10.1016/j.clay.2020.105556

Computational+and+Experimental+Studies
© 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
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Cite this

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title = "Computational and experimental studies on the CO2 adsorption of layered double hydroxide intercalated by anionic surfactant",

abstract = "The Mg[sbnd]Al, Ca[sbnd]Al, Zn[sbnd]Al and Mg[sbnd]Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N2 physical adsorption and desorption. Adsorption of CO2 on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO2 adsorption capacity in the range of 0.35–0.58 mmol/g. Ca[sbnd]Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO2 adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO2 adsorption capacity was correlated to the ELUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher ELUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO2 adsorption capacity.",

keywords = "Adsorption, Carbon Capture, Layered double Hydroxide, Quantum Chemical Calculation",

author = "Qiuping Liu and Yu Zhao and Zhe Jiang and Yanhong Cui and Jiawei Wang and Ning Ai",

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year = "2020",

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doi = "10.1016/j.clay.2020.105556",

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T1 - Computational and experimental studies on the CO2 adsorption of layered double hydroxide intercalated by anionic surfactant

AU - Liu, Qiuping

AU - Zhao, Yu

AU - Jiang, Zhe

AU - Cui, Yanhong

AU - Wang, Jiawei

AU - Ai, Ning

PY - 2020/6/1

Y1 - 2020/6/1

N2 - The Mg[sbnd]Al, Ca[sbnd]Al, Zn[sbnd]Al and Mg[sbnd]Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N2 physical adsorption and desorption. Adsorption of CO2 on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO2 adsorption capacity in the range of 0.35–0.58 mmol/g. Ca[sbnd]Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO2 adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO2 adsorption capacity was correlated to the ELUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher ELUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO2 adsorption capacity.

AB - The Mg[sbnd]Al, Ca[sbnd]Al, Zn[sbnd]Al and Mg[sbnd]Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N2 physical adsorption and desorption. Adsorption of CO2 on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO2 adsorption capacity in the range of 0.35–0.58 mmol/g. Ca[sbnd]Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO2 adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO2 adsorption capacity was correlated to the ELUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher ELUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO2 adsorption capacity.

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